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ACROSORGANICS-ZINC01747129

 MMsINC code: MMs00011812
Type: Neutral
Formula: C10H8O4
SMILES:   OC(=O)c1ccccc1\C=C\C(O)=O
InChI:   InChI=1/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.17 g/mol  logS: -1.8295  SlogP: 1.4826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000950398  Sterimol/B1: 2.14576  Sterimol/B2: 2.14781  Sterimol/B3: 2.56114
  Sterimol/B4: 7.27287  Sterimol/L: 12.0084 
 
 Surface and Volume Properties
  Accessible surface: 380.754  Positive charged surface: 195.979  Negative charged surface: 184.775  Volume: 173.625
  Hydrophobic surface: 188.649  Hydrophilic surface: 192.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00011813
ACROSORGANICS-ZINC01747129